! Pwscf input file created with ciftopw.py ! Compound: Li5Br2N &control calculation = 'bands' prefix = 'Li5Br2N' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.0659256955982013 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8408054237784649 celldm(5) = -0.6187067300408102 celldm(6) = 0.4595121538192747 nat = 8 ntyp = 3 ecutwfc = 103.00000000 ecutrho = 412.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 351 0.00000000 0.00000000 0.00000000 1.0 -0.00616152 0.00616152 0.00616152 1.0 -0.01232304 0.01232304 0.01232304 1.0 -0.01848456 0.01848456 0.01848456 1.0 -0.02464609 0.02464609 0.02464609 1.0 -0.03080761 0.03080761 0.03080761 1.0 -0.03696913 0.03696913 0.03696913 1.0 -0.04313065 0.04313065 0.04313065 1.0 -0.04929217 0.04929217 0.04929217 1.0 -0.05545369 0.05545369 0.05545369 1.0 -0.06161521 0.06161521 0.06161521 1.0 -0.06777673 0.06777673 0.06777673 1.0 -0.07393826 0.07393826 0.07393826 1.0 -0.08009978 0.08009978 0.08009978 1.0 -0.08626130 0.08626130 0.08626130 1.0 -0.09242282 0.09242282 0.09242282 1.0 -0.09858434 0.09858434 0.09858434 1.0 -0.10474586 0.10474586 0.10474586 1.0 -0.11090738 0.11090738 0.11090738 1.0 -0.11706890 0.11706890 0.11706890 1.0 -0.12323043 0.12323043 0.12323043 1.0 -0.12939195 0.12939195 0.12939195 1.0 -0.13555347 0.13555347 0.13555347 1.0 -0.14171499 0.14171499 0.14171499 1.0 -0.14787651 0.14787651 0.14787651 1.0 -0.15403803 0.15403803 0.15403803 1.0 -0.16019955 0.16019955 0.16019955 1.0 -0.16636107 0.16636107 0.16636107 1.0 -0.17252260 0.17252260 0.17252260 1.0 -0.17868412 0.17868412 0.17868412 1.0 -0.18484564 0.18484564 0.18484564 1.0 -0.19100716 0.19100716 0.19100716 1.0 -0.19716868 0.19716868 0.19716868 1.0 -0.20333020 0.20333020 0.20333020 1.0 -0.20949172 0.20949172 0.20949172 1.0 -0.21565324 0.21565324 0.21565324 1.0 -0.22181477 0.22181477 0.22181477 1.0 -0.22797629 0.22797629 0.22797629 1.0 -0.23413781 0.23413781 0.23413781 1.0 -0.24029933 0.24029933 0.24029933 1.0 -0.24646085 0.24646085 0.24646085 1.0 -0.25262237 0.25262237 0.25262237 1.0 -0.25878389 0.25878389 0.25878389 1.0 -0.26494541 0.26494541 0.26494541 1.0 -0.27110694 0.27110694 0.27110694 1.0 -0.27726846 0.27726846 0.27726846 1.0 -0.27726846 0.27726846 0.27726846 1.0 -0.26803405 0.26803405 0.28650287 1.0 -0.25879963 0.25879963 0.29573728 1.0 -0.24956522 0.24956522 0.30497169 1.0 -0.24033081 0.24033081 0.31420610 1.0 -0.23109640 0.23109640 0.32344052 1.0 -0.22186199 0.22186199 0.33267493 1.0 -0.21262758 0.21262758 0.34190934 1.0 -0.20339316 0.20339316 0.35114375 1.0 -0.19415875 0.19415875 0.36037816 1.0 -0.18492434 0.18492434 0.36961257 1.0 -0.17568993 0.17568993 0.37884698 1.0 -0.16645552 0.16645552 0.38808140 1.0 -0.15722111 0.15722111 0.39731581 1.0 -0.14798669 0.14798669 0.40655022 1.0 -0.13875228 0.13875228 0.41578463 1.0 -0.12951787 0.12951787 0.42501904 1.0 -0.12028346 0.12028346 0.43425345 1.0 -0.11104905 0.11104905 0.44348787 1.0 -0.10181464 0.10181464 0.45272228 1.0 -0.09258022 0.09258022 0.46195669 1.0 -0.09258022 0.09258022 0.46195669 1.0 -0.08229353 0.08229353 0.46618372 1.0 -0.07200684 0.07200684 0.47041076 1.0 -0.06172015 0.06172015 0.47463779 1.0 -0.05143346 0.05143346 0.47886483 1.0 -0.04114677 0.04114677 0.48309186 1.0 -0.03086007 0.03086007 0.48731890 1.0 -0.02057338 0.02057338 0.49154593 1.0 -0.01028669 0.01028669 0.49577297 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 0.01785714 0.01785714 0.48214286 1.0 0.03571429 0.03571429 0.46428571 1.0 0.05357143 0.05357143 0.44642857 1.0 0.07142857 0.07142857 0.42857143 1.0 0.08928571 0.08928571 0.41071429 1.0 0.10714286 0.10714286 0.39285714 1.0 0.12500000 0.12500000 0.37500000 1.0 0.14285714 0.14285714 0.35714286 1.0 0.16071429 0.16071429 0.33928571 1.0 0.17857143 0.17857143 0.32142857 1.0 0.19642857 0.19642857 0.30357143 1.0 0.21428571 0.21428571 0.28571429 1.0 0.23214286 0.23214286 0.26785714 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.24074074 0.25925926 0.24074074 1.0 0.23148148 0.26851852 0.23148148 1.0 0.22222222 0.27777778 0.22222222 1.0 0.21296296 0.28703704 0.21296296 1.0 0.20370370 0.29629630 0.20370370 1.0 0.19444444 0.30555556 0.19444444 1.0 0.18518519 0.31481481 0.18518519 1.0 0.17592593 0.32407407 0.17592593 1.0 0.16666667 0.33333333 0.16666667 1.0 0.15740741 0.34259259 0.15740741 1.0 0.14814815 0.35185185 0.14814815 1.0 0.13888889 0.36111111 0.13888889 1.0 0.12962963 0.37037037 0.12962963 1.0 0.12037037 0.37962963 0.12037037 1.0 0.11111111 0.38888889 0.11111111 1.0 0.10185185 0.39814815 0.10185185 1.0 0.09259259 0.40740741 0.09259259 1.0 0.08333333 0.41666667 0.08333333 1.0 0.07407407 0.42592593 0.07407407 1.0 0.06481481 0.43518519 0.06481481 1.0 0.05555556 0.44444444 0.05555556 1.0 0.04629630 0.45370370 0.04629630 1.0 0.03703704 0.46296296 0.03703704 1.0 0.02777778 0.47222222 0.02777778 1.0 0.01851852 0.48148148 0.01851852 1.0 0.00925926 0.49074074 0.00925926 1.0 -0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.01848456 0.51484877 -0.01848456 1.0 0.03696913 0.52969754 -0.03696913 1.0 0.05545369 0.54454631 -0.05545369 1.0 0.07393826 0.55939508 -0.07393826 1.0 0.09242282 0.57424385 -0.09242282 1.0 0.11090738 0.58909262 -0.11090738 1.0 0.12939195 0.60394139 -0.12939195 1.0 0.14787651 0.61879016 -0.14787651 1.0 0.16636107 0.63363893 -0.16636107 1.0 0.18484564 0.64848770 -0.18484564 1.0 0.20333020 0.66333647 -0.20333020 1.0 0.22181477 0.67818523 -0.22181477 1.0 0.24029933 0.69303400 -0.24029933 1.0 0.25878389 0.70788277 -0.25878389 1.0 0.27726846 0.72273154 -0.27726846 1.0 0.27726846 0.72273154 -0.27726846 1.0 0.28345544 0.71654456 -0.28345544 1.0 0.28964243 0.71035757 -0.28964243 1.0 0.29582942 0.70417058 -0.29582942 1.0 0.30201641 0.69798359 -0.30201641 1.0 0.30820339 0.69179661 -0.30820339 1.0 0.31439038 0.68560962 -0.31439038 1.0 0.32057737 0.67942263 -0.32057737 1.0 0.32676436 0.67323564 -0.32676436 1.0 0.33295134 0.66704866 -0.33295134 1.0 0.33913833 0.66086167 -0.33913833 1.0 0.34532532 0.65467468 -0.34532532 1.0 0.35151230 0.64848770 -0.35151230 1.0 0.35769929 0.64230071 -0.35769929 1.0 0.36388628 0.63611372 -0.36388628 1.0 0.37007327 0.62992673 -0.37007327 1.0 0.37626025 0.62373975 -0.37626025 1.0 0.38244724 0.61755276 -0.38244724 1.0 0.38863423 0.61136577 -0.38863423 1.0 0.39482122 0.60517878 -0.39482122 1.0 0.40100820 0.59899180 -0.40100820 1.0 0.40719519 0.59280481 -0.40719519 1.0 0.41338218 0.58661782 -0.41338218 1.0 0.41956916 0.58043084 -0.41956916 1.0 0.42575615 0.57424385 -0.42575615 1.0 0.43194314 0.56805686 -0.43194314 1.0 0.43813013 0.56186987 -0.43813013 1.0 0.44431711 0.55568289 -0.44431711 1.0 0.45050410 0.54949590 -0.45050410 1.0 0.45669109 0.54330891 -0.45669109 1.0 0.46287808 0.53712192 -0.46287808 1.0 0.46906506 0.53093494 -0.46906506 1.0 0.47525205 0.52474795 -0.47525205 1.0 0.48143904 0.51856096 -0.48143904 1.0 0.48762603 0.51237397 -0.48762603 1.0 0.49381301 0.50618699 -0.49381301 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.48148148 0.48148148 -0.48148148 1.0 0.46296296 0.46296296 -0.46296296 1.0 0.44444444 0.44444444 -0.44444444 1.0 0.42592593 0.42592593 -0.42592593 1.0 0.40740741 0.40740741 -0.40740741 1.0 0.38888889 0.38888889 -0.38888889 1.0 0.37037037 0.37037037 -0.37037037 1.0 0.35185185 0.35185185 -0.35185185 1.0 0.33333333 0.33333333 -0.33333333 1.0 0.31481481 0.31481481 -0.31481481 1.0 0.29629630 0.29629630 -0.29629630 1.0 0.27777778 0.27777778 -0.27777778 1.0 0.25925926 0.25925926 -0.25925926 1.0 0.24074074 0.24074074 -0.24074074 1.0 0.22222222 0.22222222 -0.22222222 1.0 0.20370370 0.20370370 -0.20370370 1.0 0.18518519 0.18518519 -0.18518519 1.0 0.16666667 0.16666667 -0.16666667 1.0 0.14814815 0.14814815 -0.14814815 1.0 0.12962963 0.12962963 -0.12962963 1.0 0.11111111 0.11111111 -0.11111111 1.0 0.09259259 0.09259259 -0.09259259 1.0 0.07407407 0.07407407 -0.07407407 1.0 0.05555556 0.05555556 -0.05555556 1.0 0.03703704 0.03703704 -0.03703704 1.0 0.01851852 0.01851852 -0.01851852 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00955490 -0.00955490 0.00955490 1.0 0.01910980 -0.01910980 0.01910980 1.0 0.02866471 -0.02866471 0.02866471 1.0 0.03821961 -0.03821961 0.03821961 1.0 0.04777451 -0.04777451 0.04777451 1.0 0.05732941 -0.05732941 0.05732941 1.0 0.06688431 -0.06688431 0.06688431 1.0 0.07643922 -0.07643922 0.07643922 1.0 0.08599412 -0.08599412 0.08599412 1.0 0.09554902 -0.09554902 0.09554902 1.0 0.10510392 -0.10510392 0.10510392 1.0 0.11465882 -0.11465882 0.11465882 1.0 0.12421373 -0.12421373 0.12421373 1.0 0.13376863 -0.13376863 0.13376863 1.0 0.14332353 -0.14332353 0.14332353 1.0 0.15287843 -0.15287843 0.15287843 1.0 0.16243333 -0.16243333 0.16243333 1.0 0.17198824 -0.17198824 0.17198824 1.0 0.18154314 -0.18154314 0.18154314 1.0 0.19109804 -0.19109804 0.19109804 1.0 0.20065294 -0.20065294 0.20065294 1.0 0.21020784 -0.21020784 0.21020784 1.0 0.21976275 -0.21976275 0.21976275 1.0 0.22931765 -0.22931765 0.22931765 1.0 0.23887255 -0.23887255 0.23887255 1.0 0.24842745 -0.24842745 0.24842745 1.0 0.25798235 -0.25798235 0.25798235 1.0 0.26753726 -0.26753726 0.26753726 1.0 0.27709216 -0.27709216 0.27709216 1.0 0.28664706 -0.28664706 0.28664706 1.0 0.29620196 -0.29620196 0.29620196 1.0 0.30575686 -0.30575686 0.30575686 1.0 0.31531177 -0.31531177 0.31531177 1.0 0.31531177 -0.31531177 0.31531177 1.0 0.32762432 -0.29429098 0.29429098 1.0 0.33993686 -0.27327020 0.27327020 1.0 0.35224941 -0.25224941 0.25224941 1.0 0.36456196 -0.23122863 0.23122863 1.0 0.37687451 -0.21020784 0.21020784 1.0 0.38918706 -0.18918706 0.18918706 1.0 0.40149961 -0.16816628 0.16816628 1.0 0.41381216 -0.14714549 0.14714549 1.0 0.42612471 -0.12612471 0.12612471 1.0 0.43843726 -0.10510392 0.10510392 1.0 0.45074980 -0.08408314 0.08408314 1.0 0.46306235 -0.06306235 0.06306235 1.0 0.47537490 -0.04204157 0.04204157 1.0 0.48768745 -0.02102078 0.02102078 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.49390244 0.00609756 0.00609756 1.0 0.48780488 0.01219512 0.01219512 1.0 0.48170732 0.01829268 0.01829268 1.0 0.47560976 0.02439024 0.02439024 1.0 0.46951220 0.03048780 0.03048780 1.0 0.46341463 0.03658537 0.03658537 1.0 0.45731707 0.04268293 0.04268293 1.0 0.45121951 0.04878049 0.04878049 1.0 0.44512195 0.05487805 0.05487805 1.0 0.43902439 0.06097561 0.06097561 1.0 0.43292683 0.06707317 0.06707317 1.0 0.42682927 0.07317073 0.07317073 1.0 0.42073171 0.07926829 0.07926829 1.0 0.41463415 0.08536585 0.08536585 1.0 0.40853659 0.09146341 0.09146341 1.0 0.40243902 0.09756098 0.09756098 1.0 0.39634146 0.10365854 0.10365854 1.0 0.39024390 0.10975610 0.10975610 1.0 0.38414634 0.11585366 0.11585366 1.0 0.37804878 0.12195122 0.12195122 1.0 0.37195122 0.12804878 0.12804878 1.0 0.36585366 0.13414634 0.13414634 1.0 0.35975610 0.14024390 0.14024390 1.0 0.35365854 0.14634146 0.14634146 1.0 0.34756098 0.15243902 0.15243902 1.0 0.34146341 0.15853659 0.15853659 1.0 0.33536585 0.16463415 0.16463415 1.0 0.32926829 0.17073171 0.17073171 1.0 0.32317073 0.17682927 0.17682927 1.0 0.31707317 0.18292683 0.18292683 1.0 0.31097561 0.18902439 0.18902439 1.0 0.30487805 0.19512195 0.19512195 1.0 0.29878049 0.20121951 0.20121951 1.0 0.29268293 0.20731707 0.20731707 1.0 0.28658537 0.21341463 0.21341463 1.0 0.28048780 0.21951220 0.21951220 1.0 0.27439024 0.22560976 0.22560976 1.0 0.26829268 0.23170732 0.23170732 1.0 0.26219512 0.23780488 0.23780488 1.0 0.25609756 0.24390244 0.24390244 1.0 0.25000000 0.25000000 0.25000000 1.0 0.09258022 -0.09258022 0.53804331 1.0 0.09876721 -0.09876721 0.53185632 1.0 0.10495420 -0.10495420 0.52566934 1.0 0.11114119 -0.11114119 0.51948235 1.0 0.11732817 -0.11732817 0.51329536 1.0 0.12351516 -0.12351516 0.50710837 1.0 0.12970215 -0.12970215 0.50092139 1.0 0.13588913 -0.13588913 0.49473440 1.0 0.14207612 -0.14207612 0.48854741 1.0 0.14826311 -0.14826311 0.48236042 1.0 0.15445010 -0.15445010 0.47617344 1.0 0.16063708 -0.16063708 0.46998645 1.0 0.16682407 -0.16682407 0.46379946 1.0 0.17301106 -0.17301106 0.45761248 1.0 0.17919805 -0.17919805 0.45142549 1.0 0.18538503 -0.18538503 0.44523850 1.0 0.19157202 -0.19157202 0.43905151 1.0 0.19775901 -0.19775901 0.43286453 1.0 0.20394600 -0.20394600 0.42667754 1.0 0.21013298 -0.21013298 0.42049055 1.0 0.21631997 -0.21631997 0.41430356 1.0 0.22250696 -0.22250696 0.40811658 1.0 0.22869394 -0.22869394 0.40192959 1.0 0.23488093 -0.23488093 0.39574260 1.0 0.24106792 -0.24106792 0.38955561 1.0 0.24725491 -0.24725491 0.38336863 1.0 0.25344189 -0.25344189 0.37718164 1.0 0.25962888 -0.25962888 0.37099465 1.0 0.26581587 -0.26581587 0.36480767 1.0 0.27200286 -0.27200286 0.35862068 1.0 0.27818984 -0.27818984 0.35243369 1.0 0.28437683 -0.28437683 0.34624670 1.0 0.29056382 -0.29056382 0.34005972 1.0 0.29675080 -0.29675080 0.33387273 1.0 0.30293779 -0.30293779 0.32768574 1.0 0.30912478 -0.30912478 0.32149875 1.0 0.31531177 -0.31531177 0.31531177 1.0 0.68468823 0.31531177 -0.31531177 1.0 0.67545382 0.32454618 -0.32454618 1.0 0.66621941 0.33378059 -0.33378059 1.0 0.65698500 0.34301500 -0.34301500 1.0 0.64775059 0.35224941 -0.35224941 1.0 0.63851617 0.36148383 -0.36148383 1.0 0.62928176 0.37071824 -0.37071824 1.0 0.62004735 0.37995265 -0.37995265 1.0 0.61081294 0.38918706 -0.38918706 1.0 0.60157853 0.39842147 -0.39842147 1.0 0.59234412 0.40765588 -0.40765588 1.0 0.58310970 0.41689030 -0.41689030 1.0 0.57387529 0.42612471 -0.42612471 1.0 0.56464088 0.43535912 -0.43535912 1.0 0.55540647 0.44459353 -0.44459353 1.0 0.54617206 0.45382794 -0.45382794 1.0 0.53693765 0.46306235 -0.46306235 1.0 0.52770323 0.47229677 -0.47229677 1.0 0.51846882 0.48153118 -0.48153118 1.0 0.50923441 0.49076559 -0.49076559 1.0 0.50000000 0.50000000 -0.50000000 1.0